2-N-methyl-2-N-phenyl-6-[5-[6-(propan-2-ylamino)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-1,3,5-triazine-2,4-diamine

C20H21N9O — CID 66803426

IUPAC2-N-methyl-2-N-phenyl-6-[5-[6-(propan-2-ylamino)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-1,3,5-triazine-2,4-diamine
SMILESCC(C)Nc1ccc(-c2nc(-c3nc(N)nc(N(C)c4ccccc4)n3)no2)cn1
InChIInChI=1S/C20H21N9O/c1-12(2)23-15-10-9-13(11-22-15)18-24-17(28-30-18)16-25-19(21)27-20(26-16)29(3)14-7-5-4-6-8-14/h4-12H,1-3H3,(H,22,23)(H2,21,25,26,27)
InChIKeyVIVWXAZPFWCZAS-UHFFFAOYSA-N
MW403.45 g/mol
LogP3.15
Rot. Bonds6

About 2-N-methyl-2-N-phenyl-6-[5-[6-(propan-2-ylamino)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-1,3,5-triazine-2,4-diamine

2-N-methyl-2-N-phenyl-6-[5-[6-(propan-2-ylamino)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-1,3,5-triazine-2,4-diamine (PubChem CID 66803426) has the molecular formula C20H21N9O and a molecular weight of 403.45 g/mol. Its IUPAC name is 2-N-methyl-2-N-phenyl-6-[5-[6-(propan-2-ylamino)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name2-N-methyl-2-N-phenyl-6-[5-[6-(propan-2-ylamino)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-1,3,5-triazine-2,4-diamine
PubChem CID66803426
Molecular FormulaC20H21N9O
Molecular Weight403.45 g/mol
Exact Mass403.19
IUPAC Name2-N-methyl-2-N-phenyl-6-[5-[6-(propan-2-ylamino)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-1,3,5-triazine-2,4-diamine
SMILESCC(C)Nc1ccc(-c2nc(-c3nc(N)nc(N(C)c4ccccc4)n3)no2)cn1
InChIInChI=1S/C20H21N9O/c1-12(2)23-15-10-9-13(11-22-15)18-24-17(28-30-18)16-25-19(21)27-20(26-16)29(3)14-7-5-4-6-8-14/h4-12H,1-3H3,(H,22,23)(H2,21,25,26,27)
InChIKeyVIVWXAZPFWCZAS-UHFFFAOYSA-N
XLogP3.15
TPSA131.77 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.45
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-N-methyl-2-N-phenyl-6-[5-[6-(propan-2-ylamino)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-1,3,5-triazine-2,4-diamine?
The IUPAC name of 2-N-methyl-2-N-phenyl-6-[5-[6-(propan-2-ylamino)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-1,3,5-triazine-2,4-diamine (CID 66803426) is 2-N-methyl-2-N-phenyl-6-[5-[6-(propan-2-ylamino)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 2-N-methyl-2-N-phenyl-6-[5-[6-(propan-2-ylamino)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 2-N-methyl-2-N-phenyl-6-[5-[6-(propan-2-ylamino)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-1,3,5-triazine-2,4-diamine is CC(C)Nc1ccc(-c2nc(-c3nc(N)nc(N(C)c4ccccc4)n3)no2)cn1.
What is the InChIKey of 2-N-methyl-2-N-phenyl-6-[5-[6-(propan-2-ylamino)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-1,3,5-triazine-2,4-diamine?
The InChIKey is VIVWXAZPFWCZAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N9O/c1-12(2)23-15-10-9-13(11-22-15)18-24-17(28-30-18)16-25-19(21)27-20(26-16)29(3)14-7-5-4-6-8-14/h4-12H,1-3H3,(H,22,23)(H2,21,25,26,27).
What are the key properties of 2-N-methyl-2-N-phenyl-6-[5-[6-(propan-2-ylamino)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-1,3,5-triazine-2,4-diamine?
2-N-methyl-2-N-phenyl-6-[5-[6-(propan-2-ylamino)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-1,3,5-triazine-2,4-diamine has a molecular weight of 403.45 g/mol, XLogP of 3.15, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-methyl-2-N-phenyl-6-[5-[6-(propan-2-ylamino)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 66803426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).